<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">24Jun15 (build Nov 12 2022 00:42:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LINUXIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-10-01T05:44:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="16.7523902"
                        xFract="0.47863972"
                        y3="18.21610735"
                        yFract="0.52046021"
                        z3="18.159701"
                        zFract="0.5188486"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="19.34112005"
                        xFract="0.55260343"
                        y3="18.1905542"
                        yFract="0.51973012"
                        z3="18.2249928"
                        zFract="0.52071408"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="18.03161185"
                        xFract="0.51518891"
                        y3="20.0156922"
                        yFract="0.57187692"
                        z3="19.5208671"
                        zFract="0.55773906"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="16.688728"
                        xFract="0.4768208"
                        y3="18.17011385"
                        yFract="0.51914611"
                        z3="20.7527705"
                        zFract="0.5929363"/>
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                        id="a5"
                        x3="17.9974788"
                        xFract="0.51421368"
                        y3="16.3459968"
                        yFract="0.46702848"
                        z3="19.45668095"
                        zFract="0.55590517"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="16.81435"
                        xFract="0.48041"
                        y3="18.26055"
                        yFract="0.52173"
                        z3="15.5687"
                        zFract="0.44482"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.50255"
                        xFract="0.44293"
                        y3="20.0830"
                        yFract="0.5738"
                        z3="16.8644"
                        zFract="0.48184"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="14.15714615"
                        xFract="0.40448989"
                        y3="18.23861795"
                        yFract="0.52110337"
                        z3="18.0989186"
                        zFract="0.51711196"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="15.4721"
                        xFract="0.44206"
                        y3="16.41675"
                        yFract="0.46905"
                        z3="16.7993"
                        zFract="0.47998"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="18.09535"
                        xFract="0.51701"
                        y3="20.0592"
                        yFract="0.57312"
                        z3="16.9288"
                        zFract="0.48368"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="18.0628"
                        xFract="0.51608"
                        y3="16.3940"
                        yFract="0.4684"
                        z3="16.86335"
                        zFract="0.48181"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="15.437184"
                        xFract="0.4410624"
                        y3="20.03884715"
                        yFract="0.57253849"
                        z3="19.45831405"
                        zFract="0.55595183"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="15.4075117"
                        xFract="0.44021462"
                        y3="16.3724407"
                        yFract="0.46778402"
                        z3="19.3923037"
                        zFract="0.55406582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="21.92984955"
                        xFract="0.62656713"
                        y3="18.1722702"
                        yFract="0.51920772"
                        z3="18.2879466"
                        zFract="0.52251276"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="19.3085823"
                        xFract="0.55167378"
                        y3="21.80701005"
                        yFract="0.62305743"
                        z3="20.8778654"
                        zFract="0.59651044"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="16.6116202"
                        xFract="0.47461772"
                        y3="18.10824575"
                        yFract="0.51737845"
                        z3="23.34530695"
                        zFract="0.66700877"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="19.24633865"
                        xFract="0.54989539"
                        y3="14.4879049"
                        yFract="0.41394014"
                        z3="20.7458937"
                        zFract="0.59273982"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="16.87665"
                        xFract="0.48219"
                        y3="18.3064"
                        yFract="0.52304"
                        z3="12.98325"
                        zFract="0.37095"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.2576"
                        xFract="0.40736"
                        y3="21.94745"
                        yFract="0.62707"
                        z3="15.57395"
                        zFract="0.44497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.57269015"
                        xFract="0.33064829"
                        y3="18.26256705"
                        yFract="0.52178763"
                        z3="18.03564945"
                        zFract="0.51530427"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="14.19635"
                        xFract="0.40561"
                        y3="14.6230"
                        yFract="0.4178"
                        z3="15.4441"
                        zFract="0.44126"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="19.4334"
                        xFract="0.55524"
                        y3="21.8988"
                        yFract="0.62568"
                        z3="15.69925"
                        zFract="0.44855"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="19.37215"
                        xFract="0.55349"
                        y3="14.57715"
                        yFract="0.41649"
                        z3="15.5708"
                        zFract="0.44488"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="14.1306368"
                        xFract="0.40373248"
                        y3="21.8572648"
                        yFract="0.62449328"
                        z3="20.75145485"
                        zFract="0.59289871"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="14.06725775"
                        xFract="0.40192165"
                        y3="14.531321"
                        yFract="0.4151806"
                        z3="20.63796945"
                        zFract="0.58965627"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="17.94160515"
                        xFract="0.51261729"
                        y3="16.31761985"
                        yFract="0.46621771"
                        z3="22.03784835"
                        zFract="0.62965281"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="20.57726685"
                        xFract="0.58792191"
                        y3="16.3443399"
                        yFract="0.46698114"
                        z3="19.5275003"
                        zFract="0.55792858"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="20.6042746"
                        xFract="0.58869356"
                        y3="19.9687824"
                        yFract="0.57053664"
                        z3="19.5971216"
                        zFract="0.55991776"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="17.97344815"
                        xFract="0.51352709"
                        y3="19.9485475"
                        yFract="0.5699585"
                        z3="22.09875325"
                        zFract="0.63139295"/>
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                        id="a30"
                        x3="12.89575"
                        xFract="0.36845"
                        y3="16.46155"
                        yFract="0.47033"
                        z3="16.72545"
                        zFract="0.47787"/>
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                        id="a31"
                        x3="15.52355"
                        xFract="0.44353"
                        y3="16.4815"
                        yFract="0.4709"
                        z3="14.2240"
                        zFract="0.4064"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.5547"
                        xFract="0.44442"
                        y3="20.11135"
                        yFract="0.57461"
                        z3="14.28945"
                        zFract="0.40827"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="12.92725"
                        xFract="0.36935"
                        y3="20.08685"
                        yFract="0.57391"
                        z3="16.78845"
                        zFract="0.47967"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="20.67065"
                        xFract="0.59059"
                        y3="20.01825"
                        yFract="0.57195"
                        z3="16.9792"
                        zFract="0.48512"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="18.16745"
                        xFract="0.51907"
                        y3="20.0837"
                        yFract="0.57382"
                        z3="14.35315"
                        zFract="0.41009"/>
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                        id="a36"
                        x3="20.63985"
                        xFract="0.58971"
                        y3="16.39155"
                        yFract="0.46833"
                        z3="16.9162"
                        zFract="0.48332"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="18.1377"
                        xFract="0.51822"
                        y3="16.45805"
                        yFract="0.47023"
                        z3="14.28805"
                        zFract="0.40823"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="15.36795015"
                        xFract="0.43908429"
                        y3="19.97314585"
                        yFract="0.57066131"
                        z3="22.03438545"
                        zFract="0.62955387"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.86011475"
                        xFract="0.36743185"
                        y3="20.04387175"
                        yFract="0.57268205"
                        z3="19.4058417"
                        zFract="0.55445262"/>
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                        id="a40"
                        x3="15.33256375"
                        xFract="0.43807325"
                        y3="16.3426613"
                        yFract="0.46693318"
                        z3="21.9704513"
                        zFract="0.62772718"/>
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                        id="a41"
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                        id="a43"
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                        zFract="0.44753"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="16.72001905"
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                        y3="21.8378895"
                        yFract="0.6239397"
                        z3="20.78805925"
                        zFract="0.59394455"/>
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                        id="a45"
                        x3="14.21880425"
                        xFract="0.40625155"
                        y3="21.90182225"
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                        id="a46"
                        x3="19.28571295"
                        xFract="0.55102037"
                        y3="14.53006835"
                        yFract="0.41514481"
                        z3="18.1553925"
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                        id="a47"
                        x3="16.7832"
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                        x3="14.1531761"
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                        yFract="0.41653403"
                        z3="18.03738055"
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                        id="a50"
                        x3="16.78177305"
                        xFract="0.47947923"
                        y3="21.89039265"
                        yFract="0.62543979"
                        z3="18.22551745"
                        zFract="0.52072907"/>
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                        id="a51"
                        x3="19.4131"
                        xFract="0.55466"
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                        z3="15.6254"
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                        id="a52"
                        x3="19.2810604"
                        xFract="0.55088744"
                        y3="18.1423018"
                        yFract="0.51835148"
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                        id="a53"
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                        id="a55"
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                        id="a56"
                        x3="24.50126455"
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                        y3="23.59413735"
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                        id="a61"
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                        y3="23.79825"
                        yFract="0.67995"
                        z3="14.2891"
                        zFract="0.40826"/>
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                        id="a62"
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                        y3="18.28916285"
                        yFract="0.52254751"
                        z3="17.9685597"
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                        id="a63"
                        x3="12.9262"
                        xFract="0.36932"
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                        id="a64"
                        x3="20.7669"
                        xFract="0.59334"
                        y3="23.7279"
                        yFract="0.67794"
                        z3="14.47775"
                        zFract="0.41365"/>
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                        id="a65"
                        x3="20.6738"
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                  <bond atomRefs2="a296 a304" order="S"/>
                  <bond atomRefs2="a297 a307" order="S"/>
                  <bond atomRefs2="a298 a306" order="S"/>
                  <bond atomRefs2="a299 a305" order="S"/>
                  <bond atomRefs2="a300 a302" order="S"/>
                  <bond atomRefs2="a301 a309" order="S"/>
                  <bond atomRefs2="a310 a311" order="S"/>
               </bondArray>
               <formula concise="CCu309O">
                  <atomArray count="1 309 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19663.724099999967</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">3409.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">309 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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   </module>
</module>
